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ENAMINE-ZINC02639335

 MMsINC code: MMs01268007
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2cc(ccc2nc1NC(=O)C1N(S(=O)(=O)CC)Cc2c(C1)cccc2)C
InChI:   InChI=1/C20H21N3O3S2/c1-3-28(25,26)23-12-15-7-5-4-6-14(15)11-17(23)19(24)22-20-21-16-9-8-13(2)10-18(16)27-20/h4-10,17H,3,11-12H2,1-2H3,(H,21,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=86.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.51076  SlogP: 3.58619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406594  Sterimol/B1: 2.13422  Sterimol/B2: 2.96684  Sterimol/B3: 4.65761
  Sterimol/B4: 8.7059  Sterimol/L: 19.3726 
 
 Surface and Volume Properties
  Accessible surface: 638.874  Positive charged surface: 362.827  Negative charged surface: 276.048  Volume: 368.5
  Hydrophobic surface: 527.862  Hydrophilic surface: 111.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.